N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 505569
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(C(=O)NC(c2sc(nn2)N)(C)C)c(noc1C)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1c(C)onc1c1ccccc1)(C)C
• InChI: InChI=1S/C16H17N5O2S/c1-9-11(12(21-23-9)10-7-5-4-6-8-10)13(22)18-16(2,3)14-19-20-15(17)24-14/h4-8H,1-3H3,(H2,17,20)(H,18,22)
• InChIKey: YYTBTPFJWVPCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-5-methyl-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.622759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0742812
• LogD (pH = 7.4): 2.074284
• Log P: 2.0742843
• 摩尔折射率: 94.0407 cm^3
• 极化性: 35.059513 Å^3
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.69
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 4